[CPMD-list] why CPMD tell my cell is too small?

[Axel Kohlmeyer]

>>> "CD" == cdy2000  <cdy2000 at vip.sina.com> writes:

CD> Hello, everyone

hi,

CD> I have computed the gas molecule adsorb on the surface of metal oxide, and I constructed a cell of the surface, left enough space on the surface for adsorbed molecule, It is no problem when I computed the surface alone no the adsorbed molecule, but when I added the adsorbed molecule on the surface, the output file got the error, 
CD>     CHECK IF YOUR CELL IS NOT TOO SMALL!!!
CD>     STOPGM! STACK OF MAIN CALLS:
CD>     STOPGM! CALL    ATOMWF

CD> PROGRAM STOPS IN SUBROUTINE DSYGVX| FAILED TO DIAGONALIZE

CD> but I have not changed any data about the cell parameter only added some adsorbed molecule coordinations in the part of &ATOMS &END, I want to know why and how to solve it?

CD> Thanks for any help

there is little chance to give a recommendation or locate the source
of your problem without an example inputfile. 
perhaps your problem is only due to a typo.

regards,
        axel kohlmeyer.

CD> Sincerely Cao Dayong
CD> ______________________________________

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--
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Axel Kohlmeyer       e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
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If you make something idiot-proof, the universe creates a better idiot.